Crystal structure and Hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1H)-one

The asymmetric unit of the title compound, C(12)H(13)N(3)O(4), consists of two mol­ecules differing to a small degree in their conformations. In the crystal, layers of mol­ecules are connected by weak C—H⋯O hydrogen bonds and slipped π-stacking inter­actions. These layers lie parallel to (10 [Image:...

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Autores principales: Yousra, Seqqat, El Ghayati, Lhoussaine, Hökelek, Tuncer, Ouazzani Chahdi, Fouad, Mague, Joel T., Kandri Rodi, Youssef, Sebbar, Nada Kheira
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561198/
https://www.ncbi.nlm.nih.gov/pubmed/37817954
http://dx.doi.org/10.1107/S2056989023007624
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author Yousra, Seqqat
El Ghayati, Lhoussaine
Hökelek, Tuncer
Ouazzani Chahdi, Fouad
Mague, Joel T.
Kandri Rodi, Youssef
Sebbar, Nada Kheira
author_facet Yousra, Seqqat
El Ghayati, Lhoussaine
Hökelek, Tuncer
Ouazzani Chahdi, Fouad
Mague, Joel T.
Kandri Rodi, Youssef
Sebbar, Nada Kheira
author_sort Yousra, Seqqat
collection PubMed
description The asymmetric unit of the title compound, C(12)H(13)N(3)O(4), consists of two mol­ecules differing to a small degree in their conformations. In the crystal, layers of mol­ecules are connected by weak C—H⋯O hydrogen bonds and slipped π-stacking inter­actions. These layers lie parallel to (10 [Image: see text] ) and are stacked along the normal to that plane. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing arise from H⋯H (43.5%) and H⋯O/O⋯H (30.8%) contacts. The density functional theory (DFT) optimized structure of the title compound at the B3LYP/ 6–311 G(d,p) level agrees well with the experimentally determined mol­ecular structure in the solid state.
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spelling pubmed-105611982023-10-10 Crystal structure and Hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1H)-one Yousra, Seqqat El Ghayati, Lhoussaine Hökelek, Tuncer Ouazzani Chahdi, Fouad Mague, Joel T. Kandri Rodi, Youssef Sebbar, Nada Kheira Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title compound, C(12)H(13)N(3)O(4), consists of two mol­ecules differing to a small degree in their conformations. In the crystal, layers of mol­ecules are connected by weak C—H⋯O hydrogen bonds and slipped π-stacking inter­actions. These layers lie parallel to (10 [Image: see text] ) and are stacked along the normal to that plane. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing arise from H⋯H (43.5%) and H⋯O/O⋯H (30.8%) contacts. The density functional theory (DFT) optimized structure of the title compound at the B3LYP/ 6–311 G(d,p) level agrees well with the experimentally determined mol­ecular structure in the solid state. International Union of Crystallography 2023-09-08 /pmc/articles/PMC10561198/ /pubmed/37817954 http://dx.doi.org/10.1107/S2056989023007624 Text en © Yousra et al. 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Yousra, Seqqat
El Ghayati, Lhoussaine
Hökelek, Tuncer
Ouazzani Chahdi, Fouad
Mague, Joel T.
Kandri Rodi, Youssef
Sebbar, Nada Kheira
Crystal structure and Hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1H)-one
title Crystal structure and Hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1H)-one
title_full Crystal structure and Hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1H)-one
title_fullStr Crystal structure and Hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1H)-one
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1H)-one
title_short Crystal structure and Hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1H)-one
title_sort crystal structure and hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1h)-one
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561198/
https://www.ncbi.nlm.nih.gov/pubmed/37817954
http://dx.doi.org/10.1107/S2056989023007624
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